3-(4-methoxyphenyl)-5-[(2-propyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 487025
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1c(noc1Cn1c(ncc1)CCC)c1ccc(cc1)OC
• Canonical SMILES: CCCc1nccn1Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C16H18N4O2/c1-3-4-14-17-9-10-20(14)11-15-18-16(19-22-15)12-5-7-13(21-2)8-6-12/h5-10H,3-4,11H2,1-2H3
• InChIKey: IWTJFPUZBQLPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-5-[(2-propyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(4-methoxyphenyl)-5-[(2-propylimidazol-1-yl)methyl]-1,2,4-oxadiazole
• 别名: 3-(4-methoxyphenyl)-5-[(2-propyl-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1424925
• LogD (pH = 7.4): 3.0288653
• Log P: 3.2019916
• 摩尔折射率: 94.0081 cm^3
• 极化性: 31.847414 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.19
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6